2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide

C30H29N7O2 — CID 44537519

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide (PubChem CID 44537519) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide
• PubChem CID: 44537519
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide
• SMILES: CN(C)c1ccc(NC(=O)C(c2ccccc2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C30H29N7O2/c1-35(2)25-16-14-24(15-17-25)32-30(39)29(23-10-4-3-5-11-23)36(20-22-9-8-18-31-19-22)28(38)21-37-27-13-7-6-12-26(27)33-34-37/h3-19,29H,20-21H2,1-2H3,(H,32,39)
• InChIKey: YNPYKAZCMORUAP-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide (CID 44537519) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide is CN(C)c1ccc(NC(=O)C(c2ccccc2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide?

The InChIKey is YNPYKAZCMORUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-35(2)25-16-14-24(15-17-25)32-30(39)29(23-10-4-3-5-11-23)36(20-22-9-8-18-31-19-22)28(38)21-37-27-13-7-6-12-26(27)33-34-37/h3-19,29H,20-21H2,1-2H3,(H,32,39).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide has a molecular weight of 519.61 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide is sourced from PubChem (CID 44537519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).